GENERAL INFO

Title: Chlorpyrifos_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385633
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.712209
Cl2 C17 1.711545
Cl3 C18 1.716742
S4 P5 1.913318
P5 O8 1.646628
P5 O7 1.585604
P5 O6 1.584227
O6 C10 1.447190
O7 C11 1.444763
O8 C12 1.350616
N9 C18 1.311429
N9 C12 1.310097
C10 H20 1.088024
C10 H19 1.090527
C10 C13 1.506883
C11 H21 1.087939
C11 C14 1.508755
C11 H22 1.091541
C12 C15 1.391633
C13 H25 1.089746
C13 H23 1.090353
C13 H24 1.090674
C14 H27 1.089887
C14 H28 1.090166
C14 H26 1.090158
C15 C16 1.380594
C16 H29 1.081700
C16 C17 1.385204
C17 C18 1.389209

Solvation input

CPCM Dielectric -0.02129697Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.37524523 Eh
Nuclear Repulsion 2188.10404984 Eh
Electronic Energy -4938.47929508 Eh
One Electron Energy -8145.83081606 Eh
Two Electron Energy 3207.35152099 Eh
Potential Energy -5494.71979713 Eh
Kinetic Energy 2744.34455190 Eh
Virial Ratio 2.00219750
Dispersion correction -0.017282414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.73213 -27.84726 -0.11513
y -1.42006 2.38863 0.96857
z 3.14906 -1.51086 1.63820
μ [Debye] 4.84616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37524523 Eh
Final Single Point Energy -2750.39252764
CPCM Dielectric -0.02129697 Eh
Nuclear Repulsion 2188.10404984 Eh
Dispersion correction -0.017282414 Eh

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